@MOLECULE DB06839 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.6541 -0.5459 -0.1962 O.2 1 noname -0.2526 2 C1 0.6386 0.1813 -0.1471 C.2 1 noname 0.0501 3 O2 0.7510 1.4732 0.2281 O.3 1 noname -0.2009 4 N1 -0.5617 -0.3215 -0.4669 N.3 1 noname -0.0294 5 C2 1.9486 2.1883 -0.0385 C.3 1 noname 0.0549 6 C3 -1.7071 0.4988 -0.4115 C.3 1 noname 0.1024 7 C4 1.8151 3.6197 0.4850 C.3 1 noname -0.0409 8 C5 -1.8928 1.0199 1.0150 C.2 1 noname 0.1440 9 C6 -2.8806 -0.2767 -0.8029 C.3 1 noname -0.0253 10 O3 -1.8857 2.2500 1.2370 O.2 1 noname -0.2494 11 O4 -2.0642 0.1511 2.0340 O.3 1 noname -0.2138 12 C7 -2.6949 -0.7978 -2.2294 C.3 1 noname -0.0451 13 C8 -3.9246 -1.6106 -2.6395 C.3 1 noname -0.0627 14 C9 -2.5226 0.3841 -3.1856 C.3 1 noname -0.0627 15 H1 -0.6019 -1.2924 -0.7422 H 1 noname 0.1343 16 H2 2.7222 1.6868 0.5431 H 1 noname 0.0570 17 H3 2.0256 2.2319 -1.1249 H 1 noname 0.0570 18 H4 -1.5488 1.2959 -1.1380 H 1 noname 0.0579 19 H5 1.8160 3.6095 1.5750 H 1 noname 0.0254 20 H6 2.6532 4.2173 0.1265 H 1 noname 0.0254 21 H7 0.8809 4.0521 0.1265 H 1 noname 0.0254 22 H8 -2.9049 -1.1399 -0.1377 H 1 noname 0.0291 23 H9 -3.7139 0.4258 -0.8148 H 1 noname 0.0291 24 H10 -2.0082 -0.7476 1.7012 H 1 noname 0.2213 25 H11 -1.8094 -1.4319 -2.2722 H 1 noname 0.0298 26 H12 -4.4464 -1.9555 -1.7469 H 1 noname 0.0233 27 H13 -4.5924 -0.9852 -3.2320 H 1 noname 0.0233 28 H14 -3.6109 -2.4701 -3.2320 H 1 noname 0.0233 29 H15 -2.3889 1.3003 -2.6105 H 1 noname 0.0233 30 H16 -1.6473 0.2185 -3.8138 H 1 noname 0.0233 31 H17 -3.4086 0.4754 -3.8138 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 12 13 1 13 12 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 9 22 1 22 9 23 1 23 11 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 13 28 1 28 14 29 1 29 14 30 1 30 14 31 1 @SUBSTRUCTURE 1 noname 1